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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HCONHCH3 (N-methylformamide)
1A' C1 cis
1910171554
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) INChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8770 |
0.4517 |
0.0014 |
|
-0.9040 |
0.3948 |
0.0038 |
| O2 |
1.4198 |
-0.6817 |
0.0007 |
|
-1.3734 |
-0.7709 |
-0.0017 |
| N3 |
-0.4879 |
0.6671 |
-0.0137 |
|
0.4443 |
0.6969 |
-0.0110 |
| C4 |
-1.4553 |
-0.4517 |
0.0029 |
|
1.4811 |
-0.3579 |
0.0001 |
| H5 |
1.4640 |
1.3905 |
0.0103 |
|
-1.5498 |
1.2942 |
0.0173 |
| H6 |
-0.8255 |
1.6197 |
0.0484 |
|
0.7205 |
1.6688 |
0.0552 |
| H7 |
-2.4575 |
-0.0721 |
-0.2198 |
|
2.4569 |
0.0859 |
-0.2213 |
| H8 |
-1.1819 |
-1.1969 |
-0.7510 |
|
1.2553 |
-1.1157 |
-0.7570 |
| H9 |
-1.4728 |
-0.9572 |
0.9774 |
|
1.5317 |
-0.8656 |
0.9723 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2567 |
1.3818 |
2.5011 |
1.1073 |
2.0651 |
3.3826 |
2.7428 |
2.9085 |
| O2 |
1.2567 |
| 2.3364 |
2.8843 |
2.0727 |
3.2156 |
3.9312 |
2.7567 |
3.0655 |
| N3 |
1.3818 |
2.3364 |
|
1.4791 |
2.0818 |
1.0125 |
2.1138 |
2.1213 |
2.1426 |
| C4 |
2.5011 |
2.8843 |
1.4791 |
| 3.4520 |
2.1655 |
1.0946 |
1.0947 |
1.0979 |
| H5 |
1.1073 |
2.0727 |
2.0818 |
3.4520 |
| 2.3012 |
4.1917 |
3.7782 |
3.8823 |
| H6 |
2.0651 |
3.2156 |
1.0125 |
2.1655 |
2.3012 |
| 2.3659 |
2.9494 |
2.8147 |
| H7 |
3.3826 |
3.9312 |
2.1138 |
1.0946 |
4.1917 |
2.3659 |
| 1.7818 |
1.7850 |
| H8 |
2.7428 |
2.7567 |
2.1213 |
1.0947 |
3.7782 |
2.9494 |
1.7818 |
| 1.7690 |
| H9 |
2.9085 |
3.0655 |
2.1426 |
1.0979 |
3.8823 |
2.8147 |
1.7850 |
1.7690 |
|
Maximum atom distance is 4.1917Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.867 |
|
O2 |
C1 |
N3 |
124.560 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.378 |
|
O2 |
C1 |
H5 |
122.386 |
|
N3 |
C1 |
H5 |
113.054 |
|
N3 |
C4 |
H7 |
109.522 |
|
N3 |
C4 |
H8 |
110.112 |
|
N3 |
C4 |
H9 |
111.631 |
|
C4 |
N3 |
H6 |
119.530 |
|
H7 |
C4 |
H8 |
108.949 |
|
H7 |
C4 |
H9 |
108.998 |
|
H8 |
C4 |
H9 |
107.569 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.